GENERAL INFO

Title: 000254148
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/157682
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H14O5
Calculation type: Geometry optimization Minimum
Method(s): RPBEPBE
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -992.960013755 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2571 5.4812 -0.7236 5.9718

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.0212 -118.7544 -109.0675 -7.7059 -1.1148 -4.6559

JOB |

Energies

Energy Value Units
SCF Done: -992.959943864 Eh
Zero-point correction 0.263540 Eh
Thermal correction to Energy 0.282920 Eh
Thermal correction to Enthalpy 0.283864 Eh
Thermal correction to Gibbs Free Energy 0.215156 Eh
Sum of electronic and zero-point Energies -992.696404 Eh
Sum of electronic and thermal Energies -992.677024 Eh
Sum of electronic and thermal Enthalpies -992.676079 Eh
Sum of electronic and thermal Free Energies -992.744788 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5742 -5.5624 1.4969 5.9715

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.7029 -115.0613 -113.3862 -4.7651 2.2432 6.1498

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